2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride

C21H22ClN3O3 — CID 119414754

IUPAC2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCCNCC1
InChIInChI=1S/C21H21N3O3.ClH/c25-19(23-11-4-9-22-10-12-23)16-7-8-17-18(13-16)21(27)24(20(17)26)14-15-5-2-1-3-6-15;/h1-3,5-8,13,22H,4,9-12,14H2;1H
InChIKeyJNSLCJDJPLNUSH-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.34
Rot. Bonds3

About 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride

2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride (PubChem CID 119414754) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
PubChem CID119414754
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCCNCC1
InChIInChI=1S/C21H21N3O3.ClH/c25-19(23-11-4-9-22-10-12-23)16-7-8-17-18(13-16)21(27)24(20(17)26)14-15-5-2-1-3-6-15;/h1-3,5-8,13,22H,4,9-12,14H2;1H
InChIKeyJNSLCJDJPLNUSH-UHFFFAOYSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55877621
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione
CID 33180766
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride (CID 119414754) is 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride is Cl.O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCCNCC1.
What is the InChIKey of 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride?
The InChIKey is JNSLCJDJPLNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.ClH/c25-19(23-11-4-9-22-10-12-23)16-7-8-17-18(13-16)21(27)24(20(17)26)14-15-5-2-1-3-6-15;/h1-3,5-8,13,22H,4,9-12,14H2;1H.
What are the key properties of 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride?
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119414754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).